tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate

C50H60N10O8S3 — CID 158728849

IUPACtert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=S)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1
InChIInChI=1S/C25H31N5O4S2.C25H29N5O4S/c1-17-7-9-20(10-8-17)36(32,33)30-13-11-21-22(30)26-14-19(28-21)15-27-23(35)18-6-5-12-29(16-18)24(31)34-25(2,3)4;1-17-7-9-20(10-8-17)35(32,33)29-13-11-21-23(29)27-15-19-14-26-22(30(19)21)18-6-5-12-28(16-18)24(31)34-25(2,3)4/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,35);7-11,13-15,18H,5-6,12,16H2,1-4H3/t2*18-/m11/s1
InChIKeyIKVNYTLNBWPFNQ-BJRQBULFSA-N
MW1025.29 g/mol
LogP8.38
Rot. Bonds8

About tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate (PubChem CID 158728849) has the molecular formula C50H60N10O8S3 and a molecular weight of 1025.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
PubChem CID158728849
Molecular FormulaC50H60N10O8S3
Molecular Weight1025.29 g/mol
Exact Mass1024.38
IUPAC Nametert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=S)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1
InChIInChI=1S/C25H31N5O4S2.C25H29N5O4S/c1-17-7-9-20(10-8-17)36(32,33)30-13-11-21-22(30)26-14-19(28-21)15-27-23(35)18-6-5-12-29(16-18)24(31)34-25(2,3)4;1-17-7-9-20(10-8-17)35(32,33)29-13-11-21-23(29)27-15-19-14-26-22(30(19)21)18-6-5-12-28(16-18)24(31)34-25(2,3)4/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,35);7-11,13-15,18H,5-6,12,16H2,1-4H3/t2*18-/m11/s1
InChIKeyIKVNYTLNBWPFNQ-BJRQBULFSA-N
XLogP8.38
TPSA205.22 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.29
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]carbamate
CID 60166744
tert-butyl (3S,4S)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324470
tert-butyl (3R,4R)-4-[10-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-fluoropiperidine-1-carboxylate
CID 67324471
tert-butyl 1-(6-(5-(2-fluorophenyl)-1-tosyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-(methylsulfonyl)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 67959655
tert-butyl 4-[(1R)-1-[[5-amino-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68188584
(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxamide
CID 86678510
(3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxamide
CID 86678511
(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxamide
CID 86678514
(3S,4R)-3-methyl-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 86678524
(3S,4R)-N-(2,2-difluoroethyl)-3-methyl-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxamide
CID 86678529
(3S,4R)-N-(2-fluoroethyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
CID 89453012
tert-butyl (1S,4S)-5-[[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 141534949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate (CID 158728849) is tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=S)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
The InChIKey is IKVNYTLNBWPFNQ-BJRQBULFSA-N. The full InChI is InChI=1S/C25H31N5O4S2.C25H29N5O4S/c1-17-7-9-20(10-8-17)36(32,33)30-13-11-21-22(30)26-14-19(28-21)15-27-23(35)18-6-5-12-29(16-18)24(31)34-25(2,3)4;1-17-7-9-20(10-8-17)35(32,33)29-13-11-21-23(29)27-15-19-14-26-22(30(19)21)18-6-5-12-28(16-18)24(31)34-25(2,3)4/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,35);7-11,13-15,18H,5-6,12,16H2,1-4H3/t2*18-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate has a molecular weight of 1025.29 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamothioyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158728849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).